Materials Data on LiTi2P3O11 by Materials Project
LiTi2P3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.33–2.76 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–52°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–51°. All P–O bond lengths are 1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms.